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ASINEX-ZINC00270467

 MMsINC code: MMs00104399
Type: Neutral
Formula: C10H17N7
SMILES:   n1c(nc(nc1NCC)NCC)N(CC)C#N
InChI:   InChI=1/C10H17N7/c1-4-12-8-14-9(13-5-2)16-10(15-8)17(6-3)7-11/h4-6H2,1-3H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-81.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.295 g/mol  logS: -3.19071  SlogP: 1.04258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507931  Sterimol/B1: 1.969  Sterimol/B2: 2.56641  Sterimol/B3: 2.9823
  Sterimol/B4: 10.1392  Sterimol/L: 13.4754 
 
 Surface and Volume Properties
  Accessible surface: 500.77  Positive charged surface: 371.646  Negative charged surface: 129.124  Volume: 237.375
  Hydrophobic surface: 269.742  Hydrophilic surface: 231.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.